3-methoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine

C9H17N3OS2 — CID 62578494

IUPAC3-methoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine
SMILESCOCCCNCCSc1nnc(C)s1
InChIInChI=1S/C9H17N3OS2/c1-8-11-12-9(15-8)14-7-5-10-4-3-6-13-2/h10H,3-7H2,1-2H3
InChIKeyWQUISVRNFAXOFG-UHFFFAOYSA-N
MW247.39 g/mol
LogP1.56
Rot. Bonds8

About 3-methoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine

3-methoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine (PubChem CID 62578494) has the molecular formula C9H17N3OS2 and a molecular weight of 247.39 g/mol. Its IUPAC name is 3-methoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine.

Molecular Properties

Compound Name3-methoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine
PubChem CID62578494
Molecular FormulaC9H17N3OS2
Molecular Weight247.39 g/mol
Exact Mass247.08
IUPAC Name3-methoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine
SMILESCOCCCNCCSc1nnc(C)s1
InChIInChI=1S/C9H17N3OS2/c1-8-11-12-9(15-8)14-7-5-10-4-3-6-13-2/h10H,3-7H2,1-2H3
InChIKeyWQUISVRNFAXOFG-UHFFFAOYSA-N
XLogP1.56
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine?
The IUPAC name of 3-methoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine (CID 62578494) is 3-methoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine.
What is the SMILES notation for 3-methoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine?
The canonical SMILES for 3-methoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine is COCCCNCCSc1nnc(C)s1.
What is the InChIKey of 3-methoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine?
The InChIKey is WQUISVRNFAXOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS2/c1-8-11-12-9(15-8)14-7-5-10-4-3-6-13-2/h10H,3-7H2,1-2H3.
What are the key properties of 3-methoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine?
3-methoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine has a molecular weight of 247.39 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine is sourced from PubChem (CID 62578494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).